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1-Chlor-2-methylpropan

Isobutyl chloride

HCID 10554
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Grundinformationen

CAS
513-36-0
Standard-SMILES
CC(C)CCl
InChIKey
QTBFPMKWQKYFLR-UHFFFAOYSA-N
Summenformel
C4H9Cl
Durchschnittliche Molmasse
92,57 g/mol
Monoisotopische Masse
92,03927797

Namen und Bezeichner

Bevorzugter Name
Isobutyl chloride
IUPAC
1-chloro-2-methylpropane
Lokaler Name
1-Chlor-2-methylpropan
Englischer Name
1-Chloro-2-methylpropane
Summenformel
C4H9Cl
Molmasse
92.57

Namen und Synonyme

1-Chloro-2-methylpropaneISOBUTYL CHLORIDEPropane, 1-chloro-2-methyl-iso-C4H9ClUNII-95E08D17M7EINECS 208-157-995E08D17M72-CHLOROMETHYLPROPANE2-METHYLPROPYL CHLORIDEISOBUTYL CHLORIDE [MI]DTXSID40601532-METHYL-1-CHLOROPROPANE
Weitere Namen anzeigen
3-CHLORO-2-METHYLPROPANEChloroisobutaneIsobutylchlorid1-CHLOROISOBUTANEiso-Chloro-butaneChloro-2-MethylpropCHLORO-2-METHYLPROPANE
UN11271Chloro2methylpropanePropane, 1chloro2methylRefChem:149078DTXCID7040996QTBFPMKWQKYFLR-UHFFFAOYSA-N513-36-01-chloro-2-methyl-propane

Datenbank-Bezeichner

CAS
513-36-0
PubChem CID
10554
DTXSID
DTXSID4060153
ChEMBL
CHEMBL160966
UNII
95E08D17M7
EC Number
208-157-9
Nikkaji
J2.619K

Eigenschaften

Berechnete Struktureigenschaften

XLogP
2,1
Polarare Oberfläche (TPSA)
0 Ų
H-Brücken-Donoren
0
H-Brücken-Akzeptoren
0
Frei drehbare Bindungen
1
Schwere Atome
5
Formalladung
0
Komplexität
17,6

Experimentelle und physikochemische Eigenschaften

Chemical ClassesFlammable agents - 3rd degree
SolventsSolvents -> Chlorinated Aliphatics
SpringerMaterials PropertiesSchoenflies notation
LogP2.39
Density · 2 Einträge

Relative density (water = 1): 0.9

0.881 @ 20°C

SolubilitySolubility in water: none
Flash Point-10 °C
Boiling Point · 2 Einträge

69 °C

68.8 °C @760 [mm Hg]

Melting Point-131 °C
Vapor DensityRelative vapor density (air = 1): 3.2
Vapor Pressure150.0 [mmHg]

Sicherheit und Regulatorisches

Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 1.2% (2 of 165) of reports.

Danger

H225 (98.8%): Highly Flammable liquid and vapor [Danger Flammable liquids]

P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 165 reports by companies from 4 notifications to the ECHA C&L Inventory.

Gefahrenhinweise

Regulatory Information · 4 Einträge

Chemical: Propane, 1-chloro-2-methyl-

Status: Active Update: 13-01-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/20738

1-Chloro-2-methylpropane: Does not have an individual approval but may be used under an appropriate group standard

The New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)

Fire HazardsHighly flammable. Gives off irritating or toxic fumes (or gases) in a fire. Vapour/air mixtures are explosive.
Hazards SummaryNo listed effects of short-term or long-term exposure; [ICSC] An irritant; [Alfa Aesar MSDS] See n-Butyl chloride.
UN ClassificationUN Hazard Class: 3; UN Pack Group: II
Chemical DangersDecomposes on burning. This produces toxic and corrosive fumes including hydrogen chloride (see ICSC 0163) and phosgene (see ICSC 0007). Reacts violently with strong oxidants and powdered metals. This generates fire and explosion hazard.

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationPropane, 1-chloro-2-methyl-: ACTIVE

Anwendungen

Verwenden1-Chloro-2-methylpropane is used to prepare an organometllic compound, isobutyllithium by reacting with lithium using petroleum ether as a solvent.

Vor- und nachgelagerte Produkte

Vorgelagerte Rohstoffe

IsobutanolZinkchlorid

Nachgelagerte Produkte

3-Trifluormethylphenylisocyanat4-Isobutoxyphenylboronic acidNatrium-(3,6oder3,7)-bis(1,1-dimethylethyl)naphthalin-1-sulfonat2-Naphthalenol, 1,6-bis(1,1-dimethylethyl)-IsobutylbenzoatTriethoxyisobutylsilaneBenzophenonDichlorobis(2-methylpropyl)silane4-Isobutoxy-3-methoxybenzaldehyde

Zugehörige Reaktionen

11
Reaktionsaufzeichnung erstellen
Reaktionsgleichung von HRID 106511
HRID 106511als EduktTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
Reaktionsgleichung von HRID 371367
HRID 371367als Eduktuspto-grants-1985_07
Reaktionsgleichung von HRID 371368
HRID 371368als Eduktuspto-grants-1985_07
Reaktionsgleichung von HRID 878976
HRID 878976als Eduktuspto-grants-2015_03
Reaktionsgleichung von HRID 1449503
HRID 1449503als Eduktuspto-grants-1997_02
Reaktionsgleichung von HRID 1459677
HRID 1459677als Eduktuspto-grants-1998_12
Reaktionsgleichung von HRID 1840267
HRID 1840267als Eduktuspto-grants-2004_01
Reaktionsgleichung von HRID 2199953
HRID 2199953als Eduktuspto-grants-2016_06
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Physical Description · 2 Einträge

Colorless liquid; [ICSC]

COLOURLESS LIQUID.

Physikochemische Eigenschaften

Schmelzpunkt
131 °C · −131 °C (−204 °F; 142 K)
Siedepunkt
68.3 to · 68.3 to 69.3 °C; 154.8 to 156.7 °F; 341.4 to 342.4 K
Dichte
877 mg · 877 mg mL−1
Dampfdruck
161 hPa · 161 hPa (20 °C)
Brechungsindex
1.398 · 1.398
Flammpunkt
19.4 °C · −19.4 °C (−2.9 °F; 253.8 K)
storage temp.
2 · 2-8°C
Löslichkeit
2 O: · H2O: insoluble
Aggregatzustand
liquid
Farbe
Colourless
Explosionsgrenze
2 · 2.0-8.8%(V)
Wasserlöslichkeit
28 mg/l · 28 mg/l (20 ºC)
Merck
14 · 14,5138
BRN
635650 · 635650
Henry's Law Constant
8.3 · 8.3×10-3 mol/(m3Pa) at 25℃, Mackay and Shiu (1981)
Dielectric constant
7.1 · 7.1(20℃)
InChI
1S/C4H9Cl/c1-4(2)3-5/h4H,3H2,1-2H3
InChIKey
QTBFPMKWQKYFLR-UHFFFAOYSA-N
SMILES
CC(C)CCl
Oberflächenspannung
22.31 mN/m · 22.31mN/m at 293.15K
CAS Datenbank
513 · 513-36-0(CAS DataBase Reference)
NIST chemische Informationen
1 · Propane, 1-chloro-2-methyl-(513-36-0)
EPA chemische Informationen
1 · Propane, 1-chloro-2-methyl- (513-36-0)
Physical Dangers
The vapour is heavier than air and may travel along the ground; distant ignition possible. As a result of flow, agitation, etc., electrostatic charges can be generated.
Hazard Classes and Categories · 2 Einträge

Flam. Liq. 2 (98.8%)

Flammable agents - 3rd degree

Lower Explosive Limit (LEL)20000 [ppm]
Explosive Limits and PotentialExplosive limits , vol% in air: 2.0-8.8

Sicherheit und Schutzausrüstung

Fire FightingUse powder, AFFF, foam, carbon dioxide. In case of fire: keep drums, etc., cool by spraying with water.
First Aid Measures · 4 Einträge

Fresh air, rest.

Remove contaminated clothes. Rinse and then wash skin with water and soap.

First rinse with plenty of water for several minutes (remove contact lenses if easily possible), then refer for medical attention.

Rinse mouth. Give one or two glasses of water to drink. Refer for medical attention .

Safe StorageFireproof. Separated from powdered metals and strong oxidants.
Spillage Disposal · 1 Eintrag

Personal protection: filter respirator for organic gases and vapours adapted to the airborne concentration of the substance. Do NOT wash away into sewer. Collect leaking and spilled liquid in sealable containers as far as possible. Absorb remaining liquid in sand or inert absorbent. Then store and dispose of according to local regulations.

Eye PreventionWear safety spectacles.
Fire Prevention · 1 Eintrag

NO open flames, NO sparks and NO smoking. Closed system, ventilation, explosion-proof electrical equipment and lighting. Prevent build-up of electrostatic charges (e.g., by grounding). Do NOT use compressed air for filling, discharging, or handling.

Inhalation RiskNo indication can be given about the rate at which a harmful concentration of this substance in the air is reached on evaporation at 20 °C.
Skin PreventionProtective gloves.
Ingestion PreventionDo not eat, drink, or smoke during work.
Inhalation PreventionUse ventilation, local exhaust or breathing protection.
Protective Action Criteria (PAC) · 3 Einträge

6.0 [ppm]

25 [ppm]

340 [ppm]

Toxikologische Informationen

Adverse EffectsNeurotoxin - Acute solvent syndrome

Sicherheitsdaten

wgk
3
tsca
TSCA listed
ridadr
UN 1127 3/PG 2
hs_code
29031990
risk_code
11
hazard_code
F
safety_code
16-9-33-29
hazard_class
3
packing_group
II
Speicherklasse
3 - Flammable liquids
Hazard Classifications
Flam. Liq. 2
Selbstentzündungstemperatur
395 °C